(2S,3R)-3-methyl-2-[2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]pentanoic acid

• ChemBase ID: 204914
• Molecular Formular: C26H32N2O7
• Molecular Mass: 484.54148
• Monoisotopic Mass: 484.22095137
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C26H32N2O7/c1-7-12(2)22(25(31)32)28-21(30)11-27-20(29)9-8-17-14(4)19-10-18-13(3)16(6)34-23(18)15(5)24(19)35-26(17)33/h10,12,22H,7-9,11H2,1-6H3,(H,27,29)(H,28,30)(H,31,32)/t12-,22+/m1/s1
• InChIKey: OXRNGPRPIZQGBF-IPQOISQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-[2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-[2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164260824
• PubChem CID: 1771340

CALCULATED PROPERTIES

• Acid pKa: 3.978597
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.592945
• LogD (pH = 7.4): -0.04823168
• Log P: 3.1229894
• Molar Refractivity: 128.8258 cm^3
• Polarizability: 50.430782 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds